Analytical model for monochromator performance characterizations under thermal load
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42 ENGINEERING↗
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Optical Design of $\mathrm{DEI/ABI}$ System at the $\mathrm{HEX}$ Beamline at the $\mathrm{NSLS-II}$
Diffraction Enhanced Imaging (DEI) or Analyzer Based Imaging (ABI) uses a perfect crystal monochromator and matching analyzer to achieve sensitivity to x-ray refraction and ultra small-angle scattering on the order of 0.01 micro-radians. As such, a thermal bump caused by heat-load in the order of 1 W is detrimental. The heat load at the HEX (High Energy Engineering X-ray) super-conducting wiggler (SCW) beamline, under construction at the NSLS-II, is on the order of 1 kW. How to reconcile the three orders of magnitude difference between the HEX source power and the DEI/ABI requirements? The solution involves using a double-crystal bent-Laue monochromator as pre-monochromator to prepare a beam with a large divergence and bandwidth that is matched to a flat crystal post-monochromator. We show through phase-space (x-ray energy vs. angle as viewed by a flat crystal) analysis and Dumond diagrams that there is indeed a unique bending radius that matches the double-crystal bent-Laue monochromator in phase space to the flat Bragg crystal. The matched system has a desirable feature that the phase space of the bent crystal’s output beam is much larger than that of the flat crystal, making the combined system stable. Based on these considerations, here we present our optical design for performing DEI/ABI at the HEX beamline
36 MATERIALS SCIENCE↗
A WISER way for simulating the performance of gratings
Soft X-ray monochromators for synchrotron radiation sources have been continuously developed over the years, improving energy resolution and stability. Great effort has been made in improving the surface quality of the optics involved, reaching values permitting diffraction-limited images. Still, one problem has not been solved, nor fully understood, yet: groove placing errors. Nowadays, these are one of the major factors responsible for resolving the power reduction of diffraction-gratings-based X-ray monochromators. Despite decades of use of gratings, there is not yet a universally established method for predicting and simulating the effect of groove placing errors on monochromator performance. This is especially important in the new scenario of high-coherent X-ray sources, i.e. diffraction-limited storage rings and free-electron lasers. To address this problem, in this article an approach based on WISER (Wavefront propagatIon Simulation codE libRary) is presented. WISER is a physical optics simulation package, also available in the user-friendly Orange Synchrotron Radiation Suite – OASYS. Even though it was originally conceived to assess the focusing performance of X-ray mirrors in the presence of height defects, it perfectly simulates the performance of a periodic (or quasi-periodic) structure like a diffraction grating. In this article, the way to use WISER and its application to a specific case, e.g. the design of a monochromator for the upgrade of a beamline at the Advanced Light Source, are shown. A simple rule for estimating how well the grooves are placed on a grating, based on calculation of the Strehl ratio, is also presented.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Two-stage reflective self-seeding scheme for high-repetition-rate X-ray free-electron lasers
X-ray free-electron lasers (XFELs) open a new era of X-ray based research by generating extremely intense X-ray flashes. To further improve the spectrum brightness, a self-seeding FEL scheme has been developed and demonstrated experimentally. As the next step, new-generation FELs with high repetition rates are being designed, built and commissioned around the world. A high repetition rate would significantly speed up the scientific research; however, alongside this improvement comes new challenges surrounding thermal management of the self-seeding monochromator. Here, a new configuration for self-seeding FELs is proposed, operated under a high repetition rate which can strongly suppress the thermal effects on the monochromator and provides a narrow-bandwidth FEL pulse. Three-dimension time-dependent simulations have been performed to demonstrate this idea. Finally, with this proposed configuration, high-repetition-rate XFEL facilities are able to generate narrow-bandwidth X-ray pulses without obvious thermal concern on the monochromators.
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
Design and Optimization of the Proposed NB2 Guide System in the HFIR Cold Guide Hall
The NB2 Guide Design is used to provide a defined neutron beam flux to at least one monochromator and an end station. The known monochromator configuration will support a sample alignment station and the end station will be able to accommodate either a neutron polarization development instrument or a spin echo neutron spectrometer, as well as the potential for additional monochromators along the guide path. The design proposed will meet the needs specified for those instruments defined by science requirements documents, and will also provide insight into potential opportunities for future instrument developments.
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
Simple, compact, high-resolution monochromatic x-ray source for characterization of x-ray calorimeter arrays
X-ray calorimeters routinely achieve very high spectral resolution, typically a few eV full width at half maximum (FWHM). Measurements of calorimeter line shapes are usually dominated by the natural linewidth of most laboratory calibration sources. This compounds the data acquisition time necessary to statistically sample the instrumental line broadening and can add systematic uncertainty if the intrinsic line shape of the source is not well known. To address these issues, we have built a simple, compact monochromatic x-ray source using channel cut crystals. A commercial x-ray tube illuminates a pair of channel cut crystals that are aligned in a dispersive configuration to select the Kα1 line of the x-ray tube anode material. The entire device, including the x-ray tube, can be easily hand-carried by one person and may be positioned manually or using a mechanical translation stage. The output monochromatic beam provides a collimated image of the anode spot with magnification of unity in the dispersion direction (typically 100 μm–200 μm for the x-ray tubes used here) and is unfocused in the cross-dispersion direction so that the source image in the detector plane appears as a line. We measured output count rates as high as 10 count/s/pixel for the Hitomi soft x-ray spectrometer, which had 819 μm square pixels. We implemented different monochromator designs for energies of 5.4 keV (one design) and 8.0 keV (two designs), which have effective theoretical FWHM energy resolution of 0.125 eV, 0.197 eV, and 0.086 eV, respectively; these are well-suited for optimal calibration measurements of state-of-the art x-ray calorimeters. We measured an upper limit for the energy resolution of our Cr Kα1 monochromator of 0.7 eV FWHM at 5.4 keV, consistent with the theoretical prediction of 0.125 eV.
47 OTHER INSTRUMENTATION↗
DXRD : a user-friendly suite of two- and multiple-beam dynamical X-ray diffraction programs
The DXRD program suite consisting of a series of dynamical theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphical user interfaces (GUIs) allow general users to make complicated calculations with minimal effort. It can calculate plane-wave Darwin curves of single crystals (or multiple crystals) for both the Bragg and Laue cases, including grazing-incidence diffraction and backward diffraction (with Bragg angles approaching 90°). It is also capable of simulating rocking curves for divergent incident X-ray beams with finite bandwidths. A unique feature of DXRD is that it provides a convenient GUI-based multiple-beam diffraction program that can accurately compute arbitrary N-beam diffraction of any geometry using a universal 4N × 4N matrix method. DXRD also provides a mapping program for plotting all the multiple-beam diffraction lines (monochromator glitches) in the azimuth–energy coordinate system. All these functions make DXRD a convenient and powerful software tool for designing crystal-based synchrotron/X-ray optics (monochromators, analyzers, polarizers, phase plates etc.) and for crystal characterization, X-ray spectroscopy and X-ray diffraction teaching.
Bragg reflection↗
The Inner Shell Spectroscopy beamline at NSLS-II: a facility for in situ and operando X-ray absorption spectroscopy for materials research
The Inner Shell Spectroscopy (ISS) beamline on the 8-ID station at the National Synchrotron Light Source II (NSLS-II), Upton, NY, USA, is a high-throughput X-ray absorption spectroscopy beamline designed for in situ, operando, and time-resolved material characterization using high monochromatic flux and scanning speed. This contribution discusses the technical specifications of the beamline in terms of optics, heat load management, monochromator motion control, and data acquisition and processing. Results of the beamline tests demonstrating the quality of the data obtainable on the instrument, possible energy scanning speeds, as well as long-term beamline stability are shown. The ability to directly control the monochromator trajectory to define the acquisition time for each spectral region is highlighted. Examples of studies performed on the beamline are presented. The paper is concluded with a brief outlook for future developments.
36 MATERIALS SCIENCE↗
Radiation shielding analysis of the concrete hutch of a long beamline of the Advanced Photon Source Upgrade project
The radiation shielding analysis of the external concrete enclosure of a feature long beamline of the Advanced Photon Source Upgrade project is described in this work. The beamline has 2 undulators that can operate in two different configurations and the source terms are estimated for the worst configuration using the SRW code in the OASYS package as well as the STAC8 code. The shielding analysis is carried out using the STAC8 code, and for the case of pink beam, with the FLUKA code also. Effective dose rates on contact with the outside surface of the concrete walls for pink, reflected full spectrum and monochromatic beams are calculated. For the monochromatic beams, 2 sets of discrete bandwidths (BW) from the Double Crystal Monochromator (DCM) and the full reflectance of the Double Multilayer Monochromator (DMM) are used. Further, due to the size of the direct beam and the energy domain of interest in the direct and scattered fields, the importance of the equivalent dose to the lens of the eye is discussed with respect to the shielding calculations of such facilities. The dose rates outside the concrete hutch in the lateral directions calculated using STAC8 is about 50% higher than the FLUKA results for the case of pink beam but may be considered as a reasonable agreement due to the differences in the calculational methodologies. Those dose rates in the lateral and forward directions are higher for the pink beam to allow full occupancy from the radiation protection point of view. For the full spectrum after 3 reflections, the effective dose rates are less than 0.5 Sv/h in the lateral direction but is higher in the forward region below about 22° with respect to the beam direction. For the DCM beams, except for the scenario with one mirror and 0.1%BW, all dose rates are less than 0.5 Sv/h outside the concrete hutch in the lateral directions. Here, the higher harmonics are what contributes to the dose outside the shield and the bandwidths assumed to derive the photon flux thus becomes important. The dose rates with the DMM are generally lower compared to the 0.1% BW DCM beam but are higher than the results obtained with XOP calculated bandwidths.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Incident beamline design for a modern cold triple axis spectrometer at the High Flux Isotope Reactor
A modern cold triple axis spectrometer is being planned for the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory. Here, we describe the design of an incident beamline that will put a flux of ~ 10 8 $\frac {n}{cm^{2}s}$ on a sample with an area of 2 cm X 2 cm. It takes current physical constraints at HFIR into account and it can accommodate both single and multiplexed analyzer-detector secondary spectrometers and large superconducting magnets. The proposed incident beamline includes a multi-channel guide with horizontal focusing, a neutron velocity selector, components to facilitate an incident beam polarization option, and a double-focusing pyrolytic graphite monochromator. Here, this work describes the process of optimizing the guide system and monochromator and summarizes the expected performance of the incident beamline for non-polarized operation.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Calibrating cryogenic temperature of TEM specimens using EELS
Cryogenic Scanning/Transmission Electron Microscopy has been established as a leading method to image sensitive biological samples and is now becoming a powerful tool to understand materials' behavior at low temperatures. However, achieving precise local temperature calibration at low temperatures remains a challenge, which is especially crucial for studying phase transitions and emergent physical properties in quantum materials. In this study, we employ electron energy loss spectroscopy (EELS) to measure local cryogenic specimen temperatures. Here we use the temperature-dependent characteristics of aluminum's bulk plasmon peak in EEL spectra, which shifts due to changes in electron density caused by thermal expansion and contraction. We successfully demonstrate the versatility of this method by calibrating different liquid nitrogen cooling holders in various microscopes, regardless of whether a monochromated or non-monochromated electron beam is used. Temperature discrepancies between the actual temperature and the setpoint temperatures are identified across a range from room temperature to 100 K. This work demonstrates the importance of temperature calibrations at intermediate temperatures and presents a straightforward, robust method for calibrating local temperatures of cryogenically-cooled specimens in electron microscopes.
36 MATERIALS SCIENCE↗
A spatial beam property analyzer based on dispersive crystal diffraction for low-emittance X-ray light sources
Abstract The advent of low-emittance synchrotron X-ray sources and free-electron lasers urges the development of novel diagnostic techniques for measuring and monitoring the spatial source properties, especially the source sizes. This work introduces an X-ray beam property analyzer based on a multi-crystal diffraction geometry, including a crystal-based monochromator and a Laue crystal in a dispersive setting to the monochromator. By measuring the flat beam and the transmitted beam profiles, the system can provide a simultaneous high-sensitivity characterization of the source size, divergence, position, and angle in the diffraction plane of the multi-crystal system. Detailed theoretical modeling predicts the system’s feasibility as a versatile characterization tool for monitoring the X-ray source and beam properties. The experimental validation was conducted at a bending magnet beamline at the Swiss Light Source by varying the machine parameters. A measurement sensitivity of less than 10% of a source size of around 12 µm is demonstrated. The proposed system offers a compact setup with simple X-ray optics and can also be utilized for monitoring the electron source.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
IRIXS: a resonant inelastic X-ray scattering instrument dedicated to X-rays in the intermediate energy range
A new resonant inelastic X-ray scattering (RIXS) instrument has been constructed at beamline P01 of the PETRA III synchrotron. This instrument has been named IRIXS (intermediate X-ray energy RIXS) and is dedicated to X-rays in the tender-energy regime (2.5–3.5 keV). The range covers the L 2,3 absorption edges of many of the 4delements (Mo, Tc, Ru, Rh, Pd and Ag), offering a unique opportunity to study their low-energy magnetic and charge excitations. The IRIXS instrument is currently operating at the Ru L 3 -edge (2840 eV) but can be extended to the other 4d elements using the existing concept. The incoming photons are monochromated with a four-bounce Si(111) monochromator, while the energy analysis of the outgoing photons is performed by a diced spherical crystal analyzer featuring (10$\bar{2}$ lattice planes of quartz (SiO 2 ). A total resolution of 100 meV (full width at half-maximum) has been achieved at the Ru L 3 -edge, a number that is in excellent agreement with ray-tracing simulations.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Fast automated energy changes at synchrotron radiation beamlines equipped with transfocator or focusing mirrors
Algorithms and procedures to fully automate retuning of synchrotron radiation beamlines over wide energy ranges are discussed. The discussion is based on the implementation at the National Institute of General Medical Sciences and the National Cancer Institute Structural Biology Facility at the Advanced Photon Source. When a user selects a new beamline energy, software synchronously controls the beamline monochromator and undulator to maintain the X-ray beam flux after the monochromator, preserves beam attenuation by determining a new set of attenuator foils, changes, as needed, mirror reflecting stripes and the undulator harmonic, preserves beam focal distance of compound refractive lens focusing by changing the In/Out combination of lenses in the transfocator, and, finally, restores beam position at the sample by on-the-fly scanning of either the Kirkpatrick–Baez mirror angles or the transfocator up/down and inboard/outboard positions. The sample is protected from radiation damage by automatically moving it out of the beam during the energy change and optimization.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Towards the spatial resolution of metalloprotein charge states by detailed modeling of XFEL crystallographic diffraction
Oxidation states of individual metal atoms within a metalloprotein can be assigned by examining X-ray absorption edges, which shift to higher energy for progressively more positive valence numbers. Indeed, X-ray crystallography is well suited for such a measurement, owing to its ability to spatially resolve the scattering contributions of individual metal atoms that have distinct electronic environments contributing to protein function. However, as the magnitude of the shift is quite small, about +2 eV per valence state for iron, it has only been possible to measure the effect when performed with monochromated X-ray sources at synchrotron facilities with energy resolutions in the range 2–3 × 10 −4 (Δ E / E ). This paper tests whether X-ray free-electron laser (XFEL) pulses, which have a broader bandpass (Δ E / E = 3 × 10 −3 ) when used without a monochromator, might also be useful for such studies. The program nanoBragg is used to simulate serial femtosecond crystallography (SFX) diffraction images with sufficient granularity to model the XFEL spectrum, the crystal mosaicity and the wavelength-dependent anomalous scattering factors contributed by two differently charged iron centers in the 110-amino-acid protein, ferredoxin. Bayesian methods are then used to deduce, from the simulated data, the most likely X-ray absorption curves for each metal atom in the protein, which agree well with the curves chosen for the simulation. The data analysis relies critically on the ability to measure the incident spectrum for each pulse, and also on the nanoBragg simulator to predict the size, shape and intensity profile of Bragg spots based on an underlying physical model that includes the absorption curves, which are then modified to produce the best agreement with the simulated data. This inference methodology potentially enables the use of SFX diffraction for the study of metalloenzyme mechanisms and, in general, offers a more detailed approach to Bragg spot data reduction.
59 BASIC BIOLOGICAL SCIENCES↗
Parallel Broadband Femtosecond Reflection Spectroscopy at a Soft X-Ray Free-Electron Laser
X-ray absorption spectroscopy (XAS) and the directly linked X-ray reflectivity near absorption edges yield a wealth of specific information on the electronic structure around the resonantly addressed element. Observing the dynamic response of complex materials to optical excitations in pump–probe experiments requires high sensitivity to small changes in the spectra which in turn necessitates the brilliance of free electron laser (FEL) pulses. However, due to the fluctuating spectral content of pulses generated by self-amplified spontaneous emission (SASE), FEL experiments often struggle to reach the full sensitivity and time-resolution that FELs can in principle enable. Here, we implement a setup which solves two common challenges in this type of spectroscopy using FELs: First, we achieve a high spectral resolution by using a spectrometer downstream of the sample instead of a monochromator upstream of the sample. Thus, the full FEL bandwidth contributes to the measurement at the same time, and the FEL pulse duration is not elongated by a monochromator. Second, the FEL beam is divided into identical copies by a transmission grating beam splitter so that two spectra from separate spots on the sample (or from the sample and known reference) can be recorded in-parallel with the same spectrometer, enabling a spectrally resolved intensity normalization of pulse fluctuations in pump–probe scenarios. We analyze the capabilities of this setup around the oxygen K- and nickel L-edges recorded with third harmonic radiation of the free electron laser in Hamburg (FLASH), demonstrating the capability for pump–probe measurements with sensitivity to reflectivity changes on the per mill level.
36 MATERIALS SCIENCE↗
Nonequivalent Atomic Vibrations at Interfaces in a Polar Superlattice
In heterostructures made from polar materials, e.g., AlN–GaN–AlN, the nonequivalence of the two interfaces is long recognized as a critical aspect of their electronic properties; in that, they host different 2D carrier gases. Interfaces play an important role in the vibrational properties of materials, where interface states enhance thermal conductivity and can generate unique infrared-optical activity. The nonequivalence of the corresponding interface atomic vibrations, however, is not investigated so far due to a lack of experimental techniques with both high spatial and high spectral resolution. Herein, the nonequivalence of AlN–(Al 0.65 Ga 0.35 )N and (Al 0.65 Ga 0.35 )N–AlN interface vibrations is experimentally demonstrated using monochromated electron energy-loss spectroscopy in the scanning transmission electron microscope (STEM-EELS) and density-functional-theory (DFT) calculations are employed to gain insights in the physical origins of observations. It is demonstrated that STEM-EELS possesses sensitivity to the displacement vector of the vibrational modes as well as the frequency, which is as critical to understanding vibrations as polarization in optical spectroscopies. The combination enables direct mapping of the nonequivalent interface phonons between materials with different phonon polarizations. Furthermore, the results demonstrate the capacity to carefully assess the vibrational properties of complex heterostructures where interface states dominate the functional properties.
36 MATERIALS SCIENCE↗
Nanoscale Mapping and Defect-Assisted Manipulation of Surface Plasmon Resonances in 2D Bi 2 Te 3 /Sb 2 Te 3 In-Plane Heterostructures
Here, the Bi 2 Te 3 /Sb 2 Te 3 in-plane heterostructure is reported as a low-dimensional tunable chalcogenide well suited as plasmonic building block for the visible-UV spectral range. Electron-driven plasmon excitations of low-dimensional Bi 2 Te 3 /Sb 2 Te 3 are investigated by monochromated electron energy loss spectroscopy spectrum imaging. To resolve the nanoscale spatial distribution of various local plasmonic resonances, singular value decomposition is used to disentangle the spectral data and identify the individual spectral contributions of various corner, edge, and face modes. Furthermore, defect-plasmon interactions are investigated both for nanoscale intrinsic and thermally induced extrinsic polygonal defects (in situ sublimation). Signature of defect-induced red shift ranging from a several hundreds of millielectronvolts to a few electronvolts, broadening of various plasmon response, together with selective enhancement and significant variations in their intensity are detected. This study highlights the presence of a heterointerface and identifies defects as physical tuning pathways to modulate the plasmonic response over a broad spectral range. Finally, the experimental observations are compared qualitatively and validated with numerical simulations using the electron-driven discrete dipole approximation. Low-dimensional Bi 2 Te 3 /Sb 2 Te 3 as a less explored plasmonic system holds great promises as emerging platform for integrated plasmonics. Furthermore, introducing controlled structural defects can open the door for nanoengineering of plasmonic properties in such systems.
36 MATERIALS SCIENCE↗